4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 183811
• Molecular Formular: C27H32N2O6
• Molecular Mass: 480.55278
• Monoisotopic Mass: 480.22603675
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c(c2)CCC)c1ncccc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)[C@@H](C(C)C)NC(=O)OC(C)(C)C)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C27H32N2O6/c1-7-10-17-13-18-22(33-15-19(24(18)30)20-11-8-9-12-28-20)14-21(17)34-25(31)23(16(2)3)29-26(32)35-27(4,5)6/h8-9,11-16,23H,7,10H2,1-6H3,(H,29,32)/t23-/m1/s1
• InChIKey: VRSWWVSJADGSFL-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 4-oxo-6-propyl-3-(pyridin-2-yl)chromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164239721
• PubChem CID: 1771111

CALCULATED PROPERTIES

• Acid pKa: 12.940407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.5387383
• LogD (pH = 7.4): 5.5397787
• Log P: 5.539793
• Molar Refractivity: 130.3091 cm^3
• Polarizability: 50.898663 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds